Materials Data on La5MgRe3O16 by Materials Project
La5Re3MgO16 crystallizes in the triclinic P-1 space group. The structure is three-dimensional. Mg2+ is bonded to six O2- atoms to form MgO6 octahedra that share corners with six ReO6 octahedra. The corner-sharing octahedra tilt angles range from 22–32°. There are a spread of Mg–O bond distances ranging from 2.08–2.14 Å. There are three inequivalent La3+ sites. In the first La3+ site, La3+ is bonded in a 8-coordinate geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.44–2.93 Å. In the second La3+ site, La3+ is bonded in a 6-coordinate geometry to six O2- atoms. There are a spread of La–O bond distances ranging from 2.43–2.59 Å. In the third La3+ site, La3+ is bonded in a body-centered cubic geometry to eight O2- atoms. There are a spread of La–O bond distances ranging from 2.41–2.60 Å. There are two inequivalent Re5+ sites. In the first Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share a cornercorner with one MgO6 octahedra and an edgeedge with one ReO6 octahedra. The corner-sharing octahedral tilt angles are 32°. There are a spread of Re–O bond distances ranging from 1.93–2.10 Å. In the second Re5+ site, Re5+ is bonded to six O2- atoms to form ReO6 octahedra that share corners with four equivalent MgO6 octahedra. The corner-sharing octahedra tilt angles range from 22–30°. There are a spread of Re–O bond distances ranging from 1.93–2.04 Å. There are eight inequivalent O2- sites. In the first O2- site, O2- is bonded in a 3-coordinate geometry to one La3+ and two equivalent Re5+ atoms. In the second O2- site, O2- is bonded to three La3+ and one Re5+ atom to form corner-sharing OLa3Re tetrahedra. In the third O2- site, O2- is bonded to one Mg2+, two La3+, and one Re5+ atom to form distorted corner-sharing OLa2MgRe tetrahedra. In the fourth O2- site, O2- is bonded in a distorted trigonal non-coplanar geometry to two La3+ and one Re5+ atom. In the fifth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the sixth O2- site, O2- is bonded in a 1-coordinate geometry to three La3+ and one Re5+ atom. In the seventh O2- site, O2- is bonded in a 4-coordinate geometry to one Mg2+, two equivalent La3+, and one Re5+ atom. In the eighth O2- site, O2- is bonded in a 3-coordinate geometry to one Mg2+, two La3+, and one Re5+ atom.